Ab Initio Study of Carbon Impurities in Cu$_2$ ZnSnS$_4$

Mutter, Daniel; Dunham, Scott T.

doi:10.1109/JPHOTOV.2016.2521488

Title: Ab Initio Study of Carbon Impurities in Cu$$_2$$ ZnSnS$$_4$$

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Abstract

Cu ₂ ZnSnS ₄ (CZTS) is a highly promising absorber material for efficient and low-cost solar cells. In a cost-effective method of production of high-quality CZTS, nanocrystals of precursor compounds, solved in an amine solution, are deposited on a substrate and sulfurized. Here, this can generally lead to considerable residual carbon in the final samples, in the form of separate amorphous layers as observed experimentally, but also incorporated in the CZTS matrix. In this study, preferred configurations, bonding characteristics, formation energies, and ionization levels of carbon-related defects in CZTS are calculated, including interstitials, single- and double-carbon antisites, and complexes of those with intrinsic defects. For different growth conditions of carbon, the set of dominant defects is determined, and the resulting total carbon concentrations are discussed with respect to experimental values.

Authors:

Mutter, Daniel ^[1]; Dunham, Scott T. ^[1]

Univ. of Washington, Seattle, WA (United States)

Publication Date:: Tue Feb 02 00:00:00 EST 2016

Research Org.:: Stanford Univ., CA (United States)

Sponsoring Org.:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Renewable Power Office. Solar Energy Technologies Office

OSTI Identifier:: 1579864

Grant/Contract Number:: EE0004946

Resource Type:: Accepted Manuscript

Journal Name:: IEEE Journal of Photovoltaics

Additional Journal Information:: Journal Volume: 6; Journal Issue: 2; Journal ID: ISSN 2156-3381

Publisher:: IEEE

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; computational modeling; crystalline materials; photovoltaic cells; solar energy; thin-film devices

Citation Formats


                    Mutter, Daniel, and Dunham, Scott T. Ab Initio Study of Carbon Impurities in Cu$_2$ ZnSnS$_4$.  United States: N. p., 2016. 
Web.  doi:10.1109/JPHOTOV.2016.2521488.

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                    Mutter, Daniel, & Dunham, Scott T. Ab Initio Study of Carbon Impurities in Cu$_2$ ZnSnS$_4$.  United States.  https://doi.org/10.1109/JPHOTOV.2016.2521488

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                    Mutter, Daniel, and Dunham, Scott T. Tue .  
"Ab Initio Study of Carbon Impurities in Cu$_2$ ZnSnS$_4$".  United States.  https://doi.org/10.1109/JPHOTOV.2016.2521488.  https://www.osti.gov/servlets/purl/1579864.

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@article{osti_1579864,

  title        = {Ab Initio Study of Carbon Impurities in Cu$_2$ ZnSnS$_4$},

  author       = {Mutter, Daniel and Dunham, Scott T.},

  abstractNote = {Cu 2 ZnSnS 4 (CZTS) is a highly promising absorber material for efficient and low-cost solar cells. In a cost-effective method of production of high-quality CZTS, nanocrystals of precursor compounds, solved in an amine solution, are deposited on a substrate and sulfurized. Here, this can generally lead to considerable residual carbon in the final samples, in the form of separate amorphous layers as observed experimentally, but also incorporated in the CZTS matrix. In this study, preferred configurations, bonding characteristics, formation energies, and ionization levels of carbon-related defects in CZTS are calculated, including interstitials, single- and double-carbon antisites, and complexes of those with intrinsic defects. For different growth conditions of carbon, the set of dominant defects is determined, and the resulting total carbon concentrations are discussed with respect to experimental values.},

  doi          = {10.1109/JPHOTOV.2016.2521488},

  journal      = {IEEE Journal of Photovoltaics},

  number       = 2,

  volume       = 6,

  place        = {United States},

  year         = {Tue Feb 02 00:00:00 EST 2016},

  month        = {Tue Feb 02 00:00:00 EST 2016}

}

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